Mean Errors (kcal/mol) for the NHTBH38/04 Database. a b
|
Methods |
Heavy AtomTransfer
(12) |
|
NS c (16) |
|
Unimolecular and Association (10) |
|
Total (38) |
||||
|
MSE |
MUE |
MSE |
MUE |
MSE |
MUE |
MSE |
MUE |
||||
|
Pure DFT or |
|
||||||||||
|
VSXC |
-7.44 |
7.44 |
|
-5.30 |
5.30 |
|
-0.91 |
2.40 |
|
-4.82 |
5.21 |
|
mPWKCIS |
-13.65 |
13.65 |
|
-6.66 |
6.66 |
|
-2.67 |
3.07 |
|
-7.82 |
7.92 |
|
TPSSKCIS |
-13.37 |
13.37 |
|
-7.64 |
7.64 |
|
-2.56 |
2.98 |
|
-8.11 |
8.22 |
|
BB95 |
-13.88 |
13.88 |
|
-6.36 |
6.36 |
|
-3.22 |
3.40 |
|
-7.91 |
7.95 |
|
MPWPW91 |
-14.10 |
14.10 |
|
-7.45 |
7.45 |
|
-2.67 |
3.10 |
|
-8.29 |
8.41 |
|
PBE |
-14.93 |
14.93 |
|
-6.97 |
6.97 |
|
-2.94 |
3.35 |
|
-8.43 |
8.53 |
|
BP86 |
-15.51 |
15.51 |
|
-6.91 |
6.91 |
|
-3.41 |
3.87 |
|
-8.71 |
8.83 |
|
TPSS |
-14.65 |
14.65 |
|
-7.75 |
7.75 |
|
-3.84 |
4.04 |
|
-8.90 |
8.95 |
|
BLYP |
-14.66 |
14.66 |
|
-8.40 |
8.40 |
|
-3.38 |
3.51 |
|
-9.06 |
9.09 |
|
mPWLYP |
-15.76 |
15.76 |
|
-8.14 |
8.14 |
|
-3.64 |
3.79 |
|
-9.36 |
9.40 |
|
LSDA |
-23.48 |
23.48 |
|
-8.50 |
8.50 |
|
-5.17 |
5.90 |
|
-12.35 |
12.55 |
|
Hybrid DFT |
|
||||||||||
|
MPW1K |
-0.83 |
1.89 |
|
1.12 |
1.28 |
|
0.96 |
2.42 |
|
0.46 |
1.77 |
|
BHandHLYP |
0.07 |
3.04 |
|
0.95 |
1.39 |
|
0.76 |
1.98 |
|
0.62 |
2.07 |
|
B97-2 |
-3.13 |
3.52 |
|
-1.43 |
1.47 |
|
0.62 |
1.91 |
|
-1.43 |
2.23 |
|
mPW1PW91 |
-5.99 |
5.99 |
|
-1.81 |
1.94 |
|
-0.38 |
2.00 |
|
-2.75 |
3.23 |
|
B98 |
-5.18 |
5.18 |
|
-2.96 |
2.96 |
|
-0.31 |
1.97 |
|
-2.96 |
3.40 |
|
B97-1 |
-5.18 |
5.18 |
|
-3.21 |
3.21 |
|
-0.23 |
1.83 |
|
-3.05 |
3.47 |
|
PBE1PBE |
-6.62 |
6.62 |
|
-1.87 |
2.05 |
|
-0.58 |
2.16 |
|
-3.03 |
3.52 |
|
X3LYP |
-8.48 |
8.48 |
|
-2.89 |
2.90 |
|
-1.43 |
2.06 |
|
-4.27 |
4.44 |
|
B3LYP |
-8.49 |
8.49 |
|
-3.25 |
3.25 |
|
-1.42 |
2.02 |
|
-4.42 |
4.58 |
|
O3LYP |
-8.27 |
8.27 |
|
2.61 |
4.42 |
|
-1.02 |
2.27 |
|
-1.78 |
5.07 |
|
Hybrid |
|
||||||||||
|
BB1K |
-0.69 |
1.58 |
|
1.23 |
1.30 |
|
0.53 |
1.44 |
|
0.44 |
1.42 |
|
MPWB1K |
-0.77 |
1.69 |
|
1.08 |
1.19 |
|
0.52 |
1.61 |
|
0.35 |
1.46 |
|
MPWKCIS1K |
-0.77 |
1.97 |
|
0.92 |
1.17 |
|
0.91 |
2.05 |
|
0.38 |
1.66 |
|
B1B95 |
-4.73 |
4.73 |
|
-0.95 |
1.08 |
|
-0.58 |
1.21 |
|
-2.05 |
2.27 |
|
MPW1B95 |
-4.62 |
4.62 |
|
-0.81 |
1.21 |
|
-0.52 |
1.31 |
|
-1.94 |
2.31 |
|
MPW1KCIS |
-8.64 |
8.64 |
|
-3.55 |
3.55 |
|
-1.21 |
1.96 |
|
-4.54 |
4.74 |
|
TPSS1KCIS |
-9.26 |
9.26 |
|
-4.88 |
4.88 |
|
-1.39 |
2.12 |
|
-5.35 |
5.54 |
|
TPSSh |
-11.51 |
11.51 |
|
-5.78 |
5.78 |
|
-2.94 |
3.23 |
|
-6.84 |
6.92 |
|
Ab initio WFT |
|
||||||||||
|
QCISD(T) |
1.04 |
1.21 |
|
-0.62 |
1.08 |
|
0.30 |
0.53 |
|
0.14 |
0.98 |
|
QCISD |
3.43 |
3.43 |
|
1.26 |
1.32 |
|
1.04 |
1.08 |
|
1.89 |
1.92 |
|
MP4SDQ |
8.60 |
8.60 |
|
1.42 |
1.44 |
|
3.08 |
3.12 |
|
4.12 |
4.14 |
|
MP2 |
11.76 |
11.76 |
|
0.74 |
0.74 |
|
4.71 |
5.44 |
|
5.27 |
5.46 |
|
MP3 |
10.59 |
10.59 |
|
3.62 |
3.62 |
|
4.14 |
4.14 |
|
5.96 |
5.96 |
|
HF |
14.86 |
16.87 |
|
6.67 |
6.67 |
|
2.70 |
3.82 |
|
8.21 |
9.14 |
a MUE denotes mean unsigned error.
b MSE denotes mean signed error.
c NS denotes nucleophilic substitution